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MAYBRIDGE-ZINC04344282

 MMsINC code: MMs02169668
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NCC(=O)[O-])CC(C)(C)C
InChI:   InChI=1/C8H15NO3/c1-8(2,3)4-6(10)9-5-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.77419  SlogP: -0.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125806  Sterimol/B1: 2.39379  Sterimol/B2: 2.57398  Sterimol/B3: 4.31161
  Sterimol/B4: 4.91535  Sterimol/L: 12.7415 
 
 Surface and Volume Properties
  Accessible surface: 384.654  Positive charged surface: 244.655  Negative charged surface: 139.998  Volume: 172.375
  Hydrophobic surface: 205.237  Hydrophilic surface: 179.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02169667
MAYBRIDGE-ZINC04344282